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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-81.809761
Energy at 298.15K-81.814025
HF Energy-81.505000
Nuclear repulsion energy32.067201
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3644 3644 26.41      
2 A1 2599 2599 103.87      
3 A1 1664 1664 80.32      
4 A1 1359 1359 76.90      
5 A1 1153 1153 0.78      
6 A2 854 854 0.00      
7 B1 1018 1018 26.11      
8 B1 612 612 184.28      
9 B2 3749 3749 28.41      
10 B2 2678 2678 168.87      
11 B2 1142 1142 37.15      
12 B2 735 735 0.94      

Unscaled Zero Point Vibrational Energy (zpe) 10603.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10603.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/aug-cc-pVDZ
ABC
4.56801 0.90821 0.75758

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.784
N2 0.000 0.000 0.616
H3 0.000 1.056 -1.364
H4 0.000 -1.056 -1.364
H5 0.000 0.846 1.167
H6 0.000 -0.846 1.167

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39951.20481.20482.12632.1263
N21.39952.24382.24381.00991.0099
H31.20482.24382.11172.53973.1660
H41.20482.24382.11173.16602.5397
H52.12631.00992.53973.16601.6924
H62.12631.00993.16602.53971.6924

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.079 B1 N2 H6 123.079
N2 B1 H3 118.795 N2 B1 H4 118.795
H3 B1 H4 122.409 H5 N2 H6 113.842
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability